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BioLiP

PDB CCD ID: HUX
Number of entries in BioLiP: 1
Chemical formula: C18 H19 Cl N2
InChI: InChI=1S/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-9-13(19)3-4-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21)/t11-,12+/m0/s1
InChIKey: QTPHSDHUHXUYFE-NWDGAFQWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCC1=C[C@@H]2Cc3c(c(c4ccc(cc4n3)Cl)N)[C@@H](C2)C1
CACTVS 3.341CCC1=C[C@H]2C[C@@H](C1)c3c(N)c4ccc(Cl)cc4nc3C2
ACDLabs 10.04Clc2ccc1c(N)c3c(nc1c2)CC4C=C(CC3C4)CC
CACTVS 3.341CCC1=C[CH]2C[CH](C1)c3c(N)c4ccc(Cl)cc4nc3C2
OpenEye OEToolkits 1.5.0CCC1=CC2Cc3c(c(c4ccc(cc4n3)Cl)N)C(C2)C1
Name:3-CHLORO-9-ETHYL-6,7,8,9,10,11-HEXAHYDRO-7,11-METHANOCYCLOOCTA[B]QUINOLIN-12-AMINE
ChEMBL: CHEMBL483716
DrugBank: DB04114
ZINC: ZINC000001663056
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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